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Exploring the magnetic landscape of easily-exfoliable two-dimensional materials
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global... -
Assessing the accuracy of exchange-correlation functionals in density functio...
<p>We calculated the interaction energies of hydrogen-benzene and hydrogen-hydrogen complexes using dispersion-inclusive exchange-correlation functionals in density... -
Relaxed thin film structures of one, two, and three magnetic 3d transition me...
The uploaded data set contains setups of all 6660 possible combinations of up to three atomic layers of 3d transition metals on six different FCC noble-metal substrates. The... -
Density of states of full and inverse Heusler magnetic alloys
The provided AiiDA database contains magnetic electronic structure calculations from a selection of full (L2₁) and inverse (XA) Heusler alloys. The examined crystal structures... -
Crystal-graph attention networks for the prediction of stable materials
Graph neural networks have enjoyed great success in the prediction of material properties for both molecules and crystals. These networks typically use the atomic positions... -
Crystal-graph attention networks for the prediction of stable materials
Graph neural networks have enjoyed great success in the prediction of material properties for both molecules and crystals. These networks typically use the atomic positions... -
Ge(110) c(8×10) reconstructions stabilized by vibrations
Determining the atomic structure of a surface is essential for reliable simulations and in-depth exploration of chemical and atomic-scale physical processes. Using Ge(110)...
